Volume 25, Issue 3

Search all Molecular Diversity articles

August 2021

Special Issue: AI and ML for Small Molecule Drug Discovery in the Big Data Era

Issue Editor:

Kunal Roy

44 articles in this issue

Special issue of molecular diversity on “AI and ML for small molecule drug discovery in the big data era”
Kunal Roy
Editorial 19 July 2021 Pages: 1259 - 1260
Predicting blood-to-plasma concentration ratios of drugs from chemical structures and volumes of distribution in humans
Hideaki Mamada
Kazuhiko Iwamoto
Yoshihiro Uesawa
Original Article Open access 10 February 2021 Pages: 1261 - 1270
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ
Jingyu Zhu
Yingmin Jiang
Jian Jin
Original Article 23 June 2021 Pages: 1271 - 1282
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
QSAR modeling without descriptors using graph convolutional neural networks: the case of mutagenicity prediction
Chiakang Hung
Giuseppina Gini
Original Article 19 June 2021 Pages: 1283 - 1299
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Molecular insights on ABL kinase activation using tree-based machine learning models and molecular docking
Philipe Oliveira Fernandes
Diego Magno Martins
Vinícius Gonçalves Maltarollo
Original Article 30 June 2021 Pages: 1301 - 1314
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Artificial intelligence to deep learning: machine intelligence approach for drug discovery
Rohan Gupta
Devesh Srivastava
Pravir Kumar
OriginalPaper 12 April 2021 Pages: 1315 - 1360
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Ensemble learning application to discover new trypanothione synthetase inhibitors
Juan I. Alice
Carolina L. Bellera
Alan Talevi
Original Article 15 July 2021 Pages: 1361 - 1373
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
A novel artificial intelligence protocol to investigate potential leads for diabetes mellitus
Jia-Ning Gong
Lu Zhao
Calvin Yu-Chian Chen
Original Article 09 March 2021 Pages: 1375 - 1393
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
In silico design of novel aptamers utilizing a hybrid method of machine learning and genetic algorithm
Mahsa Torkamanian-Afshar
Sajjad Nematzadeh
Ali Masoudi-Nejad
Original Article 07 February 2021 Pages: 1395 - 1407
Machine learning models for classification tasks related to drug safety
Anita Rácz
Dávid Bajusz
Károly Héberger
Original Article Open access 10 June 2021 Pages: 1409 - 1424
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review
Laureano E. Carpio
Yolanda Sanz
Stephen J. Barigye
Original Article 14 July 2021 Pages: 1425 - 1438
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Evolving scenario of big data and Artificial Intelligence (AI) in drug discovery
Manish Kumar Tripathi
Abhigyan Nath
Punit Kaur
Original Article 23 June 2021 Pages: 1439 - 1460
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
AI in drug development: a multidisciplinary perspective
Víctor Gallego
Roi Naveiro
Nuria E. Campillo
Original Article Open access 12 July 2021 Pages: 1461 - 1479
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Discovery of novel DGAT1 inhibitors by combination of machine learning methods, pharmacophore model and 3D-QSAR model
Hui Zhang
Chen Shen
Lan Ding
Original Article 23 June 2021 Pages: 1481 - 1495
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Logistic matrix factorisation and generative adversarial neural network-based method for predicting drug-target interactions
Sarra Itidal Abbou
Hafida Bouziane
Abdallah Chouarfia
Original Article 23 July 2021 Pages: 1497 - 1516
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents
Kushagra Kashyap
Mohammad Imran Siddiqi
Original Article 19 July 2021 Pages: 1517 - 1539
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Predicting HIV drug resistance using weighted machine learning method at target protein sequence-level
Qihang Cai
Rongao Yuan
Yanzhi Guo
Original Article 09 July 2021 Pages: 1541 - 1551
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Machine learning models to select potential inhibitors of acetylcholinesterase activity from SistematX: a natural products database
Chonny Herrera-Acevedo
Camilo Perdomo-Madrigal
Marcus Tullius Scotti
Original Article 16 June 2021 Pages: 1553 - 1568
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Convolutional neural networks (CNNs): concepts and applications in pharmacogenomics
Joel Markus Vaz
S. Balaji
Original Article Open access 24 May 2021 Pages: 1569 - 1584
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
In silico prediction of chemical-induced hematotoxicity with machine learning and deep learning methods
Yuqing Hua
Yinping Shi
Xiao Li
Original Article 01 July 2021 Pages: 1585 - 1596
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Classification models and SAR analysis on CysLT1 receptor antagonists using machine learning algorithms
Hongzhao Wang
Zijian Qin
Aixia Yan
Original Article 03 February 2021 Pages: 1597 - 1616
Identification of kinase inhibitors that rule out the CYP27B1-mediated activation of vitamin D: an integrated machine learning and structure-based drug designing approach
Kanupriya Mahajan
Himanshu Verma
Om Silakari
Short Communication 16 July 2021 Pages: 1617 - 1641
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Applications of artificial intelligence to drug design and discovery in the big data era: a comprehensive review
Neetu Tripathi
Manoj Kumar Goshisht
Charu Arora
Comprehensive review 10 June 2021 Pages: 1643 - 1664
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Structure-based screening of novel lichen compounds against SARS Coronavirus main protease (Mpro) as potentials inhibitors of COVID-19
Tanuja Joshi
Priyanka Sharma
Subhash Chandra
Original Article 29 June 2020 Pages: 1665 - 1677
Modeling and simulation study to identify threonine synthase as possible drug target in Leishmania major
Rohan J. Meshram
Kamini T. Bagul
Rajesh N. Gacche
Original Article 31 July 2020 Pages: 1679 - 1700
Understanding the enzymatic inhibition of intestinal alkaline phosphatase by aminophenazone-derived aryl thioureas with aided computational molecular dynamics simulations: synthesis, characterization, SAR and kinetic profiling
Asma Khurshid
Aamer Saeed
Mubashir Hassan
Original Article 29 August 2020 Pages: 1701 - 1715
A multimodal deep learning-based drug repurposing approach for treatment of COVID-19
Seyed Aghil Hooshmand
Mohadeseh Zarei Ghobadi
Ali Masoudi-Nejad
Original Article 30 September 2020 Pages: 1717 - 1730
Part of 1 collection:

AI and ML for Small Molecule Drug Discovery in the Big Data Era
Using Chou’s 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors
Hemlata Pundir
Tanuja Joshi
Sushma Tamta
Original Article 20 October 2020 Pages: 1731 - 1744
Computational guided identification of a citrus flavonoid as potential inhibitor of SARS-CoV-2 main protease
Neelutpal Gogoi
Purvita Chowdhury
Bhaskarjyoti Gogoi
Original Article 25 November 2020 Pages: 1745 - 1759
Molecular docking studies, molecular dynamics and ADME/tox reveal therapeutic potentials of STOCK1N-69160 against papain-like protease of SARS-CoV-2
Olusola Olalekan Elekofehinti
Opeyemi Iwaloye
Esther Opeyemi Ariyo
Original Article 17 November 2020 Pages: 1761 - 1773
Virtual screening and drug repurposing experiments to identify potential novel selective MAO-B inhibitors for Parkinson’s disease treatment
Luminita Crisan
Daniela Istrate
Liliana Pacureanu
Original Article 25 November 2020 Pages: 1775 - 1794
Identification of novel inhibitors of angiotensin-converting enzyme 2 (ACE-2) receptor from Urtica dioica to combat coronavirus disease 2019 (COVID-19)
Shobha Upreti
Jyoti Sankar Prusty
Mukesh Samant
Original Article 04 January 2021 Pages: 1795 - 1809
A simple and robust model to predict the inhibitory activity of α-glucosidase inhibitors through combined QSAR modeling and molecular docking techniques
Elaheh Izadpanah
Siavash Riahi
Mohammad Mohammadi-Khanaposhtanai
Original Article 09 February 2021 Pages: 1811 - 1825
First structure–activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery
Sk. Abdul Amin
Suvankar Banerjee
Tarun Jha
Original Article 05 January 2021 Pages: 1827 - 1838
RETRACTED ARTICLE: CoViTris2020 and ChloViD2020: a striking new hope in COVID-19 therapy
Amgad M. Rabie
Original Article 03 January 2021 Pages: 1839 - 1854
Structural modification of 4, 5-dihydro-[1, 2, 4] triazolo [4, 3-f] pteridine derivatives as BRD4 inhibitors using 2D/3D-QSAR and molecular docking analysis
Jian-Bo Tong
Ding Luo
Tian-Hao Wang
Original Article 03 January 2021 Pages: 1855 - 1872
Exploring the dynamic mechanism of allosteric drug SHP099 inhibiting SHP2^E69K
Shan Du
Xin-hua Lu
Run-Ling Wang
Original Article 03 January 2021 Pages: 1873 - 1887
Computational assessment of saikosaponins as adjuvant treatment for COVID-19: molecular docking, dynamics, and network pharmacology analysis
Rupesh Chikhale
Saurabh K. Sinha
Shailendra S. Gurav
Original Article 25 January 2021 Pages: 1889 - 1904
Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19
Himanshu Rai
Atanu Barik
Gyan Modi
Original Article 13 February 2021 Pages: 1905 - 1927
Therapeutic p28 peptide targets essential H1N1 influenza virus proteins: insights from docking and molecular dynamics simulations
Santanu Sasidharan
Vijayakumar Gosu
Prakash Saudagar
Original Article 11 February 2021 Pages: 1929 - 1943
Structural based screening of potential inhibitors of SMAD4: a step towards personalized medicine for gall bladder and other associated cancers
Rakesh Kumar
Rahul Kumar
Pranay Tanwar
Original Article 22 March 2021 Pages: 1945 - 1961
Identification of potential plant-based inhibitor against viral proteases of SARS-CoV-2 through molecular docking, MM-PBSA binding energy calculations and molecular dynamics simulation
Bhaskarjyoti Gogoi
Purvita Chowdhury
Pratap Jyoti Handique
Original Article 15 April 2021 Pages: 1963 - 1977
Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approach
Shovonlal Bhowmick
Achintya Saha
Md Ataul Islam
Original Article Open access 12 April 2021 Pages: 1979 - 1997
Hemagglutinin-esterase cannot be considered as a candidate for designing drug against COVID-19
Milad Zandi
Saber Soltani
Letter to the editor 09 July 2021 Pages: 1999 - 2000

Volume 25, Issue 3

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